Table of Contents

Program

Our workshop in Heidelberg was from Monday morning the 24-th of September 2018 to Friday the 28-th at lunch time. The program includes alternating theory sessions with lectures and hands-on tutorials. On request of many we keep the program, including the slides of the lectures and tutorials online.


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Sunday 9-23-2018
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Monday 9-24-2018
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Tuesday 9-25-2018
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Wednesday 9-26-2018
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Thursday 9-27-2018
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Friday 9-28-2018
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9:00 - 10:30 Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory
Background literature
Term symbols and Hunds rule
Powerpoints
Introduction to x-ray absorption
Codes
CTM4XAS
Lecture F. de Groot
Experimental questions (why core level spectroscopy) - Ligand field theory - Charge transfer and RIXS
Powerpoints
Introduction to resonant inelastic x-ray scattering
Codes
Quanty4RIXS
Lecture A. Juhin
Polarization and dichroism
Powerpoints
Polarisation and dichroism
Lecture A. Juhin
Density functional theory and K-edges
Lecture M. W. Haverkort
Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances
10:30 - 11:00 Coffee Coffee Coffee Coffee Coffee
11:00 - 12:30 Hands-on tutorials
Introduction to Quanty, a many-body script language. (Orbitals, Slater-determinants, many-particle eigenstates, configuration interaction, restricted active space, Green’s functions)
Background literature
Lua Reference Manual
Powerpoints
Introduction to Quanty
Introduction to Many Body Physics
Coulomb repulsion
Crystal fields
Tutorials
tutorials introduction to many body physics and atomic multiplets using quanty
Hands-on tutorials
X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS)
Powerpoints
different types of spectroscopy talk 1
different types of spectroscopy talk 2
Tutorials
tutorials NiO crystal field approximation
Hands-on tutorials
Polarization dependence and tensor formulation of XAS, RIXS and NIXS
Tutorials
tutorials polarisation dependence and tensor formulation of XAS and RIXS (linear and quadratic response functions)
Hands-on tutorials
Density functional theory calculation of NiO: bands, DOS, Wannier functions
Documentation
FPLO documentation
FPLO Wannier function documentation
Tutorials
see the afternoon session
External Tutorials
FPLO tutorials by Klaus Koepernik and Deepa Kasinathan
Hands-on tutorials
Double cluster and Anderson impurity models
tutorials
Example of a double cluster calculation and of an Anderson impurity calculation for RIXS
12:30 - 13:30 Lunch Lunch Lunch Lunch Lunch
13:30 - 15:00 Lecture M.-A. Arrio
Crystal-field theory and multiplets
Powerpoints
lecture slides
Lecture F. de Groot
Atomic multiplets and XPS
Powerpoints
XPS and CTM4DOC
Codes
CTM4DOC
Lecture M. Retegan
Calculations using Crispy, a graphical interface
Codes
Crispy
M. W. Haverkort
Ab initio many-body techniques
Powerpoints
From density functional theory via tight binding and Wannier functions to multiplet ligand field theory
Departure
15:00 - 15:30 Coffee Coffee Coffee Coffee
15:30 - 17:00 Hands-on tutorials
Ground-state calculations: Energy level diagram, finite temperature, magnetic susceptibility of NiO in the crystal-field approximation
Background literature
Tables of Crystal-field potentials in the different point-groups
powerpoints
The size of spin orbit coupling and some other background on spin-orbit interaction
tutorials
tutorials crystal field theory, temperature and magnetism
Hands-on tutorials
X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS)
Tutorials
tutorials NiO Ligand field approximation
Hands-on tutorials
Calculations using Crispy
Hands-on tutorials
From DFT to MLFT
powerpoints
From DFT to MLFT
tutorials
LDA+MLFT for NiO and CrF4
tutorial including the DFT results - you do not need FPLO to run these
Arrival
18:00 - … Free evening program Poster session
Time for the participants to present their own research.
Free evening program Free evening program

Posters

Feel free to bring your poster on Monday morning and place it on one of the walls of our institute.

  • Ying Li - Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H3LiIr2O6
  • Abdul-Vakhab - Observation of superparamagnetism in V:(Bi,Sb)2Te3 by means of XMCD
  • Benjamin Katter - Orbital surface reconstruction on SrTiO3 studied with resonant x-ray reflectometry
  • Michael Dettbarn - Valence profiling of LaMnO3 by use of Crystal Field Theory
  • Tamás Rozgonyi - Theoretical investigation of functional Fe(II) complexes
  • David Bracher - Probing antiferromagnetic order in individual 3d transition metal oxide nanoparticles
  • Abhishek Nag - Looking at phonons in Cuprate chains using RIXS
  • Gyory Vanko - Laboratory X-ray Absorption Spectroscopy
  • Steffen Backes - Ab-initio theoretical spectroscopy from GW+DMFT
  • Yi Lu - When is FY equal to XAS
  • Martin Braß - Ab into calculation of the calorimetric electron capture spectrum of 163 Holmium
  • Simon Heinze - Calculation of the dynamics of a single Carbon atom

Table of contents

We would like to thank the Universitė franco-allemande, Deutsch-Franzödische Hochschule for co-financing this workshop.

LOGO

The workshop is hosted at the Institute for Theoretical Physics, University Heidelberg

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